Institut Charles Gerhardt Montpellier, UMR 5253 CNRS-Université de Montpellier-ENSCM , 34095 Montpellier Cedex 5, France.
J Am Chem Soc. 2015 Jan 21;137(2):584-7. doi: 10.1021/ja511153n. Epub 2015 Jan 12.
The insertion of H2O in AlPO4-54·xH2O at high pressure was investigated by single-crystal X-ray diffraction and Monte Carlo molecular simulation. H2O molecules are concentrated, in particular, near the pore walls. Upon insertion, the additional water is highly disordered. Insertion of H2O (superhydration) is found to impede pore collapse in the material, thereby strongly modifying its mechanical behavior. However, instead of stabilizing the structure with respect to amorphization, the results provide evidence for the early stages of chemical bond formation between H2O molecules and tetrahedrally coordinated aluminum, which is at the origin of the amorphization/reaction process.
采用单晶 X 射线衍射和蒙特卡罗分子模拟研究了高压下 H2O 在 AlPO4-54·xH2O 中的插入。水分子特别集中在孔壁附近。插入后，额外的水高度无序。发现 H2O 的插入（超水合作用）会阻碍材料中孔的塌陷，从而强烈改变其力学行为。然而，结果并没有提供证据表明 H2O 分子与四配位铝之间的化学键形成稳定了结构，反而表明这是无定形/反应过程的早期阶段。
